Chinikomycin B
| Internal ID | 0776392a-c650-4a38-9c14-a005cb341270 |
| Taxonomy | Benzenoids > Phenols > 1,4-dihydroxy-2-halobenzenoids |
| IUPAC Name | (2E,4E,6R)-N-[3-chloro-4-[(1E,3E,5E)-7-[(2,5-dioxocyclopentylidene)amino]-7-oxohepta-1,3,5-trienyl]-2,5-dihydroxyphenyl]-2,4,6-trimethyldeca-2,4-dienamide |
| SMILES (Canonical) | CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(=C(C(=C1O)Cl)C=CC=CC=CC(=O)N=C2C(=O)CCC2=O)O |
| SMILES (Isomeric) | CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=CC(=C(C(=C1O)Cl)/C=C/C=C/C=C/C(=O)N=C2C(=O)CCC2=O)O |
| InChI | InChI=1S/C31H35ClN2O6/c1-5-6-11-19(2)16-20(3)17-21(4)31(40)33-23-18-26(37)22(28(32)30(23)39)12-9-7-8-10-13-27(38)34-29-24(35)14-15-25(29)36/h7-10,12-13,16-19,37,39H,5-6,11,14-15H2,1-4H3,(H,33,40)/b8-7+,12-9+,13-10+,20-16+,21-17+/t19-/m1/s1 |
| InChI Key | GVRSHCDEQGJRPD-RWZZEPMSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H35ClN2O6 |
| Molecular Weight | 567.10 g/mol |
| Exact Mass | 566.2183645 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| CHEMBL475672 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9191 | 91.91% |
| Caco-2 | - | 0.8544 | 85.44% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7775 | 77.75% |
| OATP2B1 inhibitior | + | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9371 | 93.71% |
| P-glycoprotein inhibitior | + | 0.7888 | 78.88% |
| P-glycoprotein substrate | + | 0.6271 | 62.71% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | + | 0.5469 | 54.69% |
| CYP2C9 inhibition | - | 0.6477 | 64.77% |
| CYP2C19 inhibition | - | 0.5781 | 57.81% |
| CYP2D6 inhibition | - | 0.8654 | 86.54% |
| CYP1A2 inhibition | - | 0.6269 | 62.69% |
| CYP2C8 inhibition | + | 0.5891 | 58.91% |
| CYP inhibitory promiscuity | - | 0.5361 | 53.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6891 | 68.91% |
| Carcinogenicity (trinary) | Non-required | 0.6018 | 60.18% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.7863 | 78.63% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7934 | 79.34% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7947 | 79.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5284 | 52.84% |
| Acute Oral Toxicity (c) | III | 0.6408 | 64.08% |
| Estrogen receptor binding | + | 0.7567 | 75.67% |
| Androgen receptor binding | + | 0.7845 | 78.45% |
| Thyroid receptor binding | + | 0.5884 | 58.84% |
| Glucocorticoid receptor binding | + | 0.7195 | 71.95% |
| Aromatase binding | + | 0.5772 | 57.72% |
| PPAR gamma | + | 0.7090 | 70.90% |
| Honey bee toxicity | - | 0.8622 | 86.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.44% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.92% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.08% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.93% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.39% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.55% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.33% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.84% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.49% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.89% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 135424532 |
| LOTUS | LTS0120162 |
| wikiData | Q105021584 |